1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol

C14H18BrF3N2O2 — CID 169150648

IUPAC1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol
SMILESC=C(CCNC(=O)NCc1cccc(Br)c1)C(F)(F)F.CO
InChIInChI=1S/C13H14BrF3N2O.CH4O/c1-9(13(15,16)17)5-6-18-12(20)19-8-10-3-2-4-11(14)7-10;1-2/h2-4,7H,1,5-6,8H2,(H2,18,19,20);2H,1H3
InChIKeyDLXSAUXIUAYLKF-UHFFFAOYSA-N
MW383.21 g/mol
LogP3.37
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol

1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol (PubChem CID 169150648) has the molecular formula C14H18BrF3N2O2 and a molecular weight of 383.21 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol
PubChem CID169150648
Molecular FormulaC14H18BrF3N2O2
Molecular Weight383.21 g/mol
Exact Mass382.05
IUPAC Name1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol
SMILESC=C(CCNC(=O)NCc1cccc(Br)c1)C(F)(F)F.CO
InChIInChI=1S/C13H14BrF3N2O.CH4O/c1-9(13(15,16)17)5-6-18-12(20)19-8-10-3-2-4-11(14)7-10;1-2/h2-4,7H,1,5-6,8H2,(H2,18,19,20);2H,1H3
InChIKeyDLXSAUXIUAYLKF-UHFFFAOYSA-N
XLogP3.37
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

US20250002452, Example 16
CID 169150549
US20250002452, Example 36
CID 169150640
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CID 2495387
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CID 84595632
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CID 91661468
1-[(5-Bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
CID 99824131
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CID 99824396

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol (CID 169150648) is 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol is C=C(CCNC(=O)NCc1cccc(Br)c1)C(F)(F)F.CO.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol?
The InChIKey is DLXSAUXIUAYLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O.CH4O/c1-9(13(15,16)17)5-6-18-12(20)19-8-10-3-2-4-11(14)7-10;1-2/h2-4,7H,1,5-6,8H2,(H2,18,19,20);2H,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol?
1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol has a molecular weight of 383.21 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol is sourced from PubChem (CID 169150648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).